[1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate

C20H24O5 — CID 5321289

IUPAC[1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate
SMILESCC(C)=CCC(OC(=O)C(C)C)c1coc(-c2cc(O)ccc2O)c1
InChIInChI=1S/C20H24O5/c1-12(2)5-8-18(25-20(23)13(3)4)14-9-19(24-11-14)16-10-15(21)6-7-17(16)22/h5-7,9-11,13,18,21-22H,8H2,1-4H3
InChIKeyCXGBJXJKCPQSQI-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.95
Rot. Bonds6

About [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate

[1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate (PubChem CID 5321289) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate
PubChem CID5321289
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name[1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate
SMILESCC(C)=CCC(OC(=O)C(C)C)c1coc(-c2cc(O)ccc2O)c1
InChIInChI=1S/C20H24O5/c1-12(2)5-8-18(25-20(23)13(3)4)14-9-19(24-11-14)16-10-15(21)6-7-17(16)22/h5-7,9-11,13,18,21-22H,8H2,1-4H3
InChIKeyCXGBJXJKCPQSQI-UHFFFAOYSA-N
XLogP4.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate?
The IUPAC name of [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate (CID 5321289) is [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate.
What is the SMILES notation for [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate?
The canonical SMILES for [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate is CC(C)=CCC(OC(=O)C(C)C)c1coc(-c2cc(O)ccc2O)c1.
What is the InChIKey of [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate?
The InChIKey is CXGBJXJKCPQSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-12(2)5-8-18(25-20(23)13(3)4)14-9-19(24-11-14)16-10-15(21)6-7-17(16)22/h5-7,9-11,13,18,21-22H,8H2,1-4H3.
What are the key properties of [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate?
[1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate has a molecular weight of 344.41 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate is sourced from PubChem (CID 5321289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).